6-benzyl-2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-one

C20H17ClN4O — CID 1234300

IUPAC6-benzyl-2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-one
SMILESCc1nn(Cc2ccccc2)c(=O)c2nn(-c3ccc(Cl)cc3)c(C)c12
InChIInChI=1S/C20H17ClN4O/c1-13-18-14(2)25(17-10-8-16(21)9-11-17)23-19(18)20(26)24(22-13)12-15-6-4-3-5-7-15/h3-11H,12H2,1-2H3
InChIKeyDHVYBFCSWZEAOQ-UHFFFAOYSA-N
MW364.84 g/mol
LogP3.90
Rot. Bonds3

About 6-benzyl-2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-one

6-benzyl-2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-one (PubChem CID 1234300) has the molecular formula C20H17ClN4O and a molecular weight of 364.84 g/mol. Its IUPAC name is 6-benzyl-2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-one.

Molecular Properties

Compound Name6-benzyl-2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-one
PubChem CID1234300
Molecular FormulaC20H17ClN4O
Molecular Weight364.84 g/mol
Exact Mass364.11
IUPAC Name6-benzyl-2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-one
SMILESCc1nn(Cc2ccccc2)c(=O)c2nn(-c3ccc(Cl)cc3)c(C)c12
InChIInChI=1S/C20H17ClN4O/c1-13-18-14(2)25(17-10-8-16(21)9-11-17)23-19(18)20(26)24(22-13)12-15-6-4-3-5-7-15/h3-11H,12H2,1-2H3
InChIKeyDHVYBFCSWZEAOQ-UHFFFAOYSA-N
XLogP3.90
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.84
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-one?
The IUPAC name of 6-benzyl-2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-one (CID 1234300) is 6-benzyl-2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-one.
What is the SMILES notation for 6-benzyl-2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-one?
The canonical SMILES for 6-benzyl-2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-one is Cc1nn(Cc2ccccc2)c(=O)c2nn(-c3ccc(Cl)cc3)c(C)c12.
What is the InChIKey of 6-benzyl-2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-one?
The InChIKey is DHVYBFCSWZEAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O/c1-13-18-14(2)25(17-10-8-16(21)9-11-17)23-19(18)20(26)24(22-13)12-15-6-4-3-5-7-15/h3-11H,12H2,1-2H3.
What are the key properties of 6-benzyl-2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-one?
6-benzyl-2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-one has a molecular weight of 364.84 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-one is sourced from PubChem (CID 1234300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).